SCHEMBL1776368

SCHEMBL1776368

CCCCCN(N)C(O)=S.NNC(O)=S.[KH]

nearest known ligand 0.37

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.37
CA1 P00915 1/20 0.37
CA2 P00918 1/20 0.37
CA9 Q16790 1/20 0.37
MGLL Q99685 1/20 0.34
DNM1 Q05193 3/20 0.31
ALOX15 P16050 1/20 0.31
ALDH1A1 P00352 1/20 0.31
ALDH2 P05091 1/20 0.31

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL1775892 0.98 CA12 (0.38) CA12CA1CA2CA9MGLL
SCHEMBL7435405 0.82
Heptane SCHEMBL10624295 0.77 TSHR (0.44) DNM1ALOX15ALDH1A1
SCHEMBL9012425 0.72 HDAC3 (0.36) ALOX15ALDH1A1
SCHEMBL11809610 0.71 CA12 (0.45) CA12CA1CA2CA9MGLL
SCHEMBL27451502 0.71 ALOX15 (0.38) CA12CA1CA2CA9DNM1
SCHEMBL1775890 0.70 CA12 (0.43) CA12CA1CA2CA9MGLL
SCHEMBL27575203 0.69 DNM1 (0.38) CA1CA2DNM1ALOX15ALDH1A1
SCHEMBL28155748 0.69 DNM1 (0.38) CA1CA2DNM1ALOX15ALDH1A1
SCHEMBL9011360 0.69 HDAC3 (0.37) ALOX15ALDH1A1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110112079-A1 PHOSPHODIESTERASE INHIBITORS THE GOV. OF THE U.S.A. AS REPRESENTED BY THE SECRETARY OF THE DEPT. OF HEALTH AND HUMAN SERVICES 2011-05-12 US disclosed
EP-2231669-A1 PHOSPHODIESTERASE INHIBITORS The U.S.A. As Represented By The Secretary, Department Of Health And Human Services (US) 2010-09-29 EP disclosed
WO-2009089027-A1 PHOSPHODIESTERASE INHIBITORS GOVERNMENT OF THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY OF THE DEPARTMENT OF HEALTH AND HUMAN SERVICE, NATIONAL INSTITUTES OF HEALTH (US) 2009-07-16 WO disclosed
US-5162349-A Mercaptobis/1,3,4-oxa- and -thiadiazoles/ CIBA-GEIGY CORPORATION (US) 1992-11-10 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20110112079-A1 PHOSPHODIESTERASE INHIBITORS PDE5A, PDE3B, PDE3A CA12 3542/4885CA1 2560/4885CA2 607/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.